(3-oxidanylidenecyclohexen-1-yl) 4-[(1-ethyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-2-nitro-benzoate

Systemtic Name: (3-oxidanylidenecyclohexen-1-yl) 4-[(1-ethyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-2-nitro-benzoate Openeye Name: (3-oxocyclohexen-1-yl) 4-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2-nitro-benzoate CAS Name: 4-[[(1-ethyl-5-tetrazolyl)thio]methyl]-2-nitrobenzoic acid (3-oxo-1-cyclohexenyl) ester IUPAC Name: (3-oxocyclohexen-1-yl) 4-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2-nitrobenzoate Traditional Name: 4-[[(1-ethyltetrazol-5-yl)thio]methyl]-2-nitro-benzoic acid (3-ketocyclohexen-1-yl) ester Formula: C17H17N5O5S MolecularWeight: 403.41238

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=N1)SCC2=CC(=C(C=C2)C(=O)OC3=CC(=O)CCC3)[N+](=O)[O-]

Isomeric SMILES

CCN1C(=NN=N1)SCC2=CC(=C(C=C2)C(=O)OC3=CC(=O)CCC3)[N+](=O)[O-]

InChI

InChI=1S/C17H17N5O5S/c1-2-21-17(18-19-20-21)28-10-11-6-7-14(15(8-11)22(25)26)16(24)27-13-5-3-4-12(23)9-13/h6-9H,2-5,10H2,1H3